Keyword category:

Geometry Optimization

Description

This keyword requires use of the Davidon-Fletcher-Powell (DFP) algorithm in energy minimization. The Broyden-Fletcher-Goldfarb-Shanno (BFGS) modification to DFP is the AMPAC default and is marginally more efficient in most cases. It should be noted that this pair of algorithms may fail when the initial geometry has been placed very close to a saddle point. See Chapter 4, Computational Procedures for a more complete description of this difficulty.

See also: